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Graphene SHDMC Data

  • Spanedda, Nicole | Oak Ridge National Laboratory
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Overview

Description

The data used to produce all of the figures and tables in the manuscript titled "Highly Accurate Many-Body Theory Reaches 2D Materials" can be found here. This data set includes: -SHDMC results for graphene -selected CI with and without re-normalized second-order perturbation (rPT2) theory corrections for graphene -data demonstrating that SHDMC displays an exponential rate of convergence -data used for sCI + rPT2 complete basis set extrapolation -data used to extrapolate SHDMC energies to the infinite basis limit -data used to demonstrate compactness of SHDMC wavefunction

Funding Resources

DOE Contract Number

AC05-00OR22725

Originating Research Organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization

Office of Science (SC)

Details

DOI

10.13139/ORNLNCCS/2550557

Release Date

May 19, 2025

Dataset

Dataset Type

ND Numeric Data

Acknowledgements

This work was carried out [in part] at Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725.

Category

  • 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Keywords

  • first principles,
  • Quantum Monte Carlo